FMODB ID: LLG29
Calculation Name: 1L2Y-A-MD57-57700ps
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2OTU
Chain ID: A
UniProt ID: A2NN81
Base Structure: MD
Registration Date: 2019-08-13
Reference:
Modeling method
Optimization | BaseStructure_original |
---|---|
Restraint | BaseStructure_original |
Protonation | BaseStructure_original |
Complement | No |
Water | No |
Procedure | Manual calculation |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 10 |
LigandCharge | |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -24885.438675 |
---|---|
FMO2-HF: Nuclear repulsion | 20283.181438 |
FMO2-HF: Total energy | -4602.257237 |
FMO2-MP2: Total energy | -4615.713688 |
3D Structure
Ligand structure
Ligand Interaction
Ligand binding energy
"IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(:1:GLN )
Summations of interaction energy for
fragment #1(:1:GLN )
IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
-139.924 | -127.471 | 19.543 | -13.423 | -18.572 | -0.144 |
Interaction energy analysis for fragmet #1(:1:GLN )
frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3 | 3 | GLN | 0 | 0.035 | 0.016 | 2.596 | -3.887 | -1.802 | 0.756 | -1.253 | -1.588 | -0.013 | |
4 | 4 | GLN | 0 | 0.008 | 0.000 | 5.374 | 1.861 | 1.987 | -0.001 | -0.003 | -0.121 | 0.000 | |
5 | 5 | GLN | 0 | -0.008 | -0.028 | 6.284 | -2.776 | -2.776 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | -0.018 | 0.003 | 1.922 | -4.489 | -4.106 | 3.194 | -1.233 | -2.344 | 0.003 | |
7 | 7 | GLN | 0 | 0.035 | 0.041 | 2.286 | -15.157 | -11.841 | 3.661 | -3.019 | -3.958 | -0.046 | |
8 | 8 | GLN | 0 | 0.018 | -0.007 | 2.211 | -25.538 | -21.521 | 6.990 | -4.972 | -6.035 | -0.026 | |
9 | 9 | GLN | 0 | -0.039 | -0.025 | 2.551 | -18.488 | -17.497 | 2.103 | -0.825 | -2.269 | -0.028 | |
10 | 10 | GLN | -1 | -0.809 | -0.894 | 2.082 | -71.450 | -69.915 | 2.840 | -2.118 | -2.257 | -0.034 |